2-N-[1-[(2,6-difluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide

C23H15F6N5O2 — CID 118172672

IUPAC2-N-[1-[(2,6-difluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
SMILESCc1c(NC(=O)c2cc(C(N)=O)c3ccc(F)cc3n2)c(C(F)(F)F)nn1Cc1c(F)cccc1F
InChIInChI=1S/C23H15F6N5O2/c1-10-19(20(23(27,28)29)33-34(10)9-14-15(25)3-2-4-16(14)26)32-22(36)18-8-13(21(30)35)12-6-5-11(24)7-17(12)31-18/h2-8H,9H2,1H3,(H2,30,35)(H,32,36)
InChIKeyIRRUZVSIPQZLLO-UHFFFAOYSA-N
MW507.39 g/mol
LogP4.58
Rot. Bonds5

About 2-N-[1-[(2,6-difluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide

2-N-[1-[(2,6-difluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide (PubChem CID 118172672) has the molecular formula C23H15F6N5O2 and a molecular weight of 507.39 g/mol. Its IUPAC name is 2-N-[1-[(2,6-difluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name2-N-[1-[(2,6-difluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
PubChem CID118172672
Molecular FormulaC23H15F6N5O2
Molecular Weight507.39 g/mol
Exact Mass507.11
IUPAC Name2-N-[1-[(2,6-difluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
SMILESCc1c(NC(=O)c2cc(C(N)=O)c3ccc(F)cc3n2)c(C(F)(F)F)nn1Cc1c(F)cccc1F
InChIInChI=1S/C23H15F6N5O2/c1-10-19(20(23(27,28)29)33-34(10)9-14-15(25)3-2-4-16(14)26)32-22(36)18-8-13(21(30)35)12-6-5-11(24)7-17(12)31-18/h2-8H,9H2,1H3,(H2,30,35)(H,32,36)
InChIKeyIRRUZVSIPQZLLO-UHFFFAOYSA-N
XLogP4.58
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.39
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-[1-[(4-carbamoylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 118172557
7-fluoro-4-N-[5-methyl-1-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 126512493
7-fluoro-4-N-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172414
2-N-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide
CID 118172328
2-N-[5-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171674
4-N-[1-[(3-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 126561232
2-N-[1-[(3-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171356
2-N-[3,5-dimethyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 118171978
4-N-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 126561323
4-N-[1-[[4-[4-(dimethylamino)butanoyl]phenyl]methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 158744063
4-N-[1-[(2-cyano-5-fluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide
CID 140770524
N-[1-[(4-fluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-propanoylquinoline-4-carboxamide
CID 159947517

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[(2,6-difluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The IUPAC name of 2-N-[1-[(2,6-difluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide (CID 118172672) is 2-N-[1-[(2,6-difluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide.
What is the SMILES notation for 2-N-[1-[(2,6-difluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The canonical SMILES for 2-N-[1-[(2,6-difluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide is Cc1c(NC(=O)c2cc(C(N)=O)c3ccc(F)cc3n2)c(C(F)(F)F)nn1Cc1c(F)cccc1F.
What is the InChIKey of 2-N-[1-[(2,6-difluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The InChIKey is IRRUZVSIPQZLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F6N5O2/c1-10-19(20(23(27,28)29)33-34(10)9-14-15(25)3-2-4-16(14)26)32-22(36)18-8-13(21(30)35)12-6-5-11(24)7-17(12)31-18/h2-8H,9H2,1H3,(H2,30,35)(H,32,36).
What are the key properties of 2-N-[1-[(2,6-difluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
2-N-[1-[(2,6-difluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide has a molecular weight of 507.39 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[(2,6-difluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide is sourced from PubChem (CID 118172672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).